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BioLiP

PDB CCD ID: 2LS
Number of entries in BioLiP: 0
Chemical formula: C9 H19 N O2
InChI: InChI=1S/C9H19NO2/c1-6(2)4-7(10)8(11)9(3)5-12-9/h6-8,11H,4-5,10H2,1-3H3/t7-,8+,9+/m0/s1
InChIKey: BVRWKLDQTWQJLD-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](N)[C@@H](O)[C@@]1(C)CO1
OpenEye OEToolkits 1.7.6CC(C)CC(C(C1(CO1)C)O)N
CACTVS 3.385CC(C)C[CH](N)[CH](O)[C]1(C)CO1
ACDLabs 12.01OC(C(N)CC(C)C)C1(OC1)C
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@H]([C@]1(CO1)C)O)N
Name:(1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
ZINC: ZINC000098208204
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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